2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

C18H31N3O3 — CID 111000459

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NC(C)C(C)C
InChIInChI=1S/C18H31N3O3/c1-12(2)13(3)21-18(19-4)20-11-10-14-8-9-15(22-5)17(24-7)16(14)23-6/h8-9,12-13H,10-11H2,1-7H3,(H2,19,20,21)
InChIKeyOKKRJWOMNBGFBN-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.46
Rot. Bonds8

About 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111000459) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111000459
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NC(C)C(C)C
InChIInChI=1S/C18H31N3O3/c1-12(2)13(3)21-18(19-4)20-11-10-14-8-9-15(22-5)17(24-7)16(14)23-6/h8-9,12-13H,10-11H2,1-7H3,(H2,19,20,21)
InChIKeyOKKRJWOMNBGFBN-UHFFFAOYSA-N
XLogP2.46
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111203577
2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133
2-methyl-1-(2-methylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111180367
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111882700
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111196482
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111589068
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002923
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111610257
2-methyl-1-(4-methylpentyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111943194
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111373282
N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111384699

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111000459) is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1OC)NC(C)C(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is OKKRJWOMNBGFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-12(2)13(3)21-18(19-4)20-11-10-14-8-9-15(22-5)17(24-7)16(14)23-6/h8-9,12-13H,10-11H2,1-7H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 337.46 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111000459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).